[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate

C35H55N9O6 — CID 175180900

IUPAC[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
SMILESNCCCCC(NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)OC(N)=O)C(N)=O
InChIInChI=1S/C35H55N9O6/c36-11-5-4-9-25(29(37)45)42-31(47)27(20-35-17-22-13-23(18-35)15-24(14-22)19-35)44-30(46)26(10-6-12-41-33(38)39)43-32(48)28(50-34(40)49)16-21-7-2-1-3-8-21/h1-3,7-8,22-28H,4-6,9-20,36H2,(H2,37,45)(H2,40,49)(H,42,47)(H,43,48)(H,44,46)(H4,38,39,41)/t22?,23?,24?,25?,26-,27+,28+,35?/m1/s1
InChIKeyZGMKJURIYXMBFE-VBWPGNAOSA-N
MW697.88 g/mol
LogP0.42
Rot. Bonds20

About [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate

[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate (PubChem CID 175180900) has the molecular formula C35H55N9O6 and a molecular weight of 697.88 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
PubChem CID175180900
Molecular FormulaC35H55N9O6
Molecular Weight697.88 g/mol
Exact Mass697.43
IUPAC Name[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
SMILESNCCCCC(NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)OC(N)=O)C(N)=O
InChIInChI=1S/C35H55N9O6/c36-11-5-4-9-25(29(37)45)42-31(47)27(20-35-17-22-13-23(18-35)15-24(14-22)19-35)44-30(46)26(10-6-12-41-33(38)39)43-32(48)28(50-34(40)49)16-21-7-2-1-3-8-21/h1-3,7-8,22-28H,4-6,9-20,36H2,(H2,37,45)(H2,40,49)(H,42,47)(H,43,48)(H,44,46)(H4,38,39,41)/t22?,23?,24?,25?,26-,27+,28+,35?/m1/s1
InChIKeyZGMKJURIYXMBFE-VBWPGNAOSA-N
XLogP0.42
TPSA273.13 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 50.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate with MolForge

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Related Compounds

[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 154941152
2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
CID 10279384
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 175177659
6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 154941245
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide
CID 11388094
2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18244924
(2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 174162736
[6-amino-5-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate
CID 175180945
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18307481
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307471

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate (CID 175180900) is [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate is NCCCCC(NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)OC(N)=O)C(N)=O.
What is the InChIKey of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
The InChIKey is ZGMKJURIYXMBFE-VBWPGNAOSA-N. The full InChI is InChI=1S/C35H55N9O6/c36-11-5-4-9-25(29(37)45)42-31(47)27(20-35-17-22-13-23(18-35)15-24(14-22)19-35)44-30(46)26(10-6-12-41-33(38)39)43-32(48)28(50-34(40)49)16-21-7-2-1-3-8-21/h1-3,7-8,22-28H,4-6,9-20,36H2,(H2,37,45)(H2,40,49)(H,42,47)(H,43,48)(H,44,46)(H4,38,39,41)/t22?,23?,24?,25?,26-,27+,28+,35?/m1/s1.
What are the key properties of [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate?
[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate has a molecular weight of 697.88 g/mol, XLogP of 0.42, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate is sourced from PubChem (CID 175180900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).